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198220-53-0 | 2-Butenoic acid, 4-[(2,6-dimethylphenyl)amino]-4-oxo-
CAS No: 198220-53-0 Catalog No: AG002BDH MDL No:
Product Description
Catalog Number:
AG002BDH
Chemical Name:
2-Butenoic acid, 4-[(2,6-dimethylphenyl)amino]-4-oxo-
CAS Number:
198220-53-0
Molecular Formula:
C12H13NO3
Molecular Weight:
219.2365
IUPAC Name:
(E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoic acid
InChI:
InChI=1S/C12H13NO3/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/b7-6+
InChI Key:
BDIUUKLMBSBKIT-VOTSOKGWSA-N
SMILES:
O=C(Nc1c(C)cccc1C)C=CC(=O)O
Properties
Complexity:
289
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
219.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
219.24g/mol
Monoisotopic Mass:
219.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Derivatives of aryl amines containing the cytotoxic 1,4-dioxo-2-butenyl pharmacophore. | Bioorganic & medicinal chemistry letters 20100301 |
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